2-[4-(5-bromanyl-2-methoxy-phenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide

Systemtic Name: 2-[4-(5-bromanyl-2-methoxy-phenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-ethanamide Openeye Name: 2-[4-(5-bromo-2-methoxy-phenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide CAS Name: 2-[4-(5-bromo-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide IUPAC Name: 2-[4-(5-bromo-2-methoxyphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butylacetamide Traditional Name: 2-[4-(5-bromo-2-methoxy-phenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-tert-butyl-acetamide Formula: C18H29BrN3O4S+ MolecularWeight: 463.40956

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)Br)OC

Isomeric SMILES

CC(C)(C)NC(=O)C[NH+]1CCCN(CC1)S(=O)(=O)C2=C(C=CC(=C2)Br)OC

InChI

InChI=1S/C18H28BrN3O4S/c1-18(2,3)20-17(23)13-21-8-5-9-22(11-10-21)27(24,25)16-12-14(19)6-7-15(16)26-4/h6-7,12H,5,8-11,13H2,1-4H3,(H,20,23)/p+1